ChemSpider 2D Image | 5-[(1R,3aS,4R,6aS)-4-(1,3-Benzodioxol-5-yl)-3a,6a-dihydroxytetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-hydroxyphenyl beta-D-glucopyranoside | C25H28O13

5-[(1R,3aS,4R,6aS)-4-(1,3-Benzodioxol-5-yl)-3a,6a-dihydroxytetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-hydroxyphenyl β-D-glucopyranoside

  • Molecular FormulaC25H28O13
  • Average mass536.482 Da
  • Monoisotopic mass536.153015 Da
  • ChemSpider ID24667364

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-[(1R,3aS,4R,6aS)-4-(1,3-Benzodioxol-5-yl)-3a,6a-dihydroxytetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-hydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
5-[(1R,3aS,4R,6aS)-4-(1,3-Benzodioxol-5-yl)-3a,6a-dihydroxytetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-hydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 5-[(1R,3aS,4R,6aS)-4-(1,3-benzodioxol-5-yl)-3a,6a-dihydroxytétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-hydroxyphényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 5-[(1R,3aS,4R,6aS)-4-(1,3-benzodioxol-5-yl)tetrahydro-3a,6a-dihydroxy-1H,3H-furo[3,4-c]furan-1-yl]-2-hydroxyphenyl [ACD/Index Name]
KHAINAOSIDE A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 822.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 451.1±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.19
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.80
Polar Surface Area: 197 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 97.3±3.0 dyne/cm
Molar Volume: 313.6±3.0 cm3

Click to predict properties on the Chemicalize site


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